Compound Detail
CHEMBL4648188
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CC(=O)NCCCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n(C(C)c2ccccn2)c(=O)n1C
Basic Information
| ChEMBL ID | CHEMBL4648188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKYWDFKSTGCTPC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.07
ALogP
9
HBA
1
HBD
117.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.1 | 5.8 | 794.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 794.33 | nM | 6.1 | Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... | 32787145 |
| Bromodomain-containing protein 4 | IC50 | = | 3162.28 | nM | 5.5 | Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... | 32787145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787145 | 10.1021/acs.jmedchem.0c00566 | Bromodomain-containing protein 4 | 3 |
Data from ChEMBL 36 via Core Engine